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	hartrees
Energy at 0K	-193.157549
Energy at 298.15K	-193.163401
HF Energy	-193.157549
Nuclear repulsion energy	119.719418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3155	3045	5.18	64.18	0.56	0.72
2	A	3096	2988	0.00	11.34	0.75	0.86
3	A	3041	2935	5.94	322.17	0.00	0.01
4	A	1800	1737	195.82	12.86	0.53	0.69
5	A	1461	1410	30.83	11.58	0.60	0.75
6	A	1455	1405	0.00	8.24	0.75	0.86
7	A	1375	1327	20.13	1.49	0.53	0.70
8	A	1077	1040	0.02	1.77	0.14	0.25
9	A	875	845	0.00	0.19	0.75	0.86
10	A	794	766	1.81	14.93	0.10	0.18
11	A	377	364	1.79	0.58	0.64	0.78
12	A	21	20	0.00	0.19	0.75	0.86
13	B	3154	3044	10.67	51.33	0.75	0.86
14	B	3103	2994	13.51	92.17	0.75	0.86
15	B	3035	2929	0.67	1.99	0.75	0.86
16	B	1479	1428	20.22	0.02	0.75	0.86
17	B	1449	1399	0.46	1.12	0.75	0.86
18	B	1381	1332	70.32	0.04	0.75	0.86
19	B	1237	1193	64.23	4.77	0.75	0.86
20	B	1113	1074	3.21	0.18	0.75	0.86
21	B	884	853	7.13	1.31	0.75	0.86
22	B	534	515	14.24	1.17	0.75	0.86
23	B	489	472	0.35	0.31	0.75	0.86
24	B	130	126	0.04	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.393
C3	0.000	1.283	-0.610
C4	0.000	-1.283	-0.610
H5	0.000	2.140	0.060
H6	-0.000	-2.140	0.060
H7	0.877	1.324	-1.261
H8	-0.877	1.324	-1.261
H9	-0.877	-1.324	-1.261
H10	0.877	-1.324	-1.261

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2087	1.5094	1.5094	2.1433	2.1433	2.1474	2.1475	2.1474	2.1475
O2	1.2087		2.3790	2.3790	2.5209	2.5209	3.0931	3.0930	3.0931	3.0930
C3	1.5094	2.3790		2.5668	1.0874	3.4880	1.0929	1.0929	2.8268	2.8271
C4	1.5094	2.3790	2.5668		3.4880	1.0874	2.8268	2.8271	1.0929	1.0929
H5	2.1433	2.5209	1.0874	3.4880		4.2794	1.7832	1.7832	3.8095	3.8096
H6	2.1433	2.5209	3.4880	1.0874	4.2794		3.8095	3.8096	1.7832	1.7832
H7	2.1474	3.0931	1.0929	2.8268	1.7832	3.8095		1.7539	3.1759	2.6482
H8	2.1475	3.0930	1.0929	2.8271	1.7832	3.8096	1.7539		2.6482	3.1768
H9	2.1474	3.0931	2.8268	1.0929	3.8095	1.7832	3.1759	2.6482		1.7539
H10	2.1475	3.0930	2.8271	1.0929	3.8096	1.7832	2.6482	3.1768	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.195	C1	C3	H7	110.193
C1	C3	H8	110.197	C1	C4	H6	110.195
C1	C4	H9	110.193	C1	C4	H10	110.197
O2	C1	C3	121.758	O2	C1	C4	121.758
C3	C1	C4	116.484	H5	C3	H7	109.737
H5	C3	H8	109.743	H6	C4	H9	109.737
H6	C4	H10	109.743	H7	C3	H8	106.714
H9	C4	H10	106.714

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.592
2	O	-0.674
3	C	-0.618
4	C	-0.618
5	H	0.193
6	H	0.193
7	H	0.233
8	H	0.233
9	H	0.233
10	H	0.233

<r²>	81.515
(<r²>)^1/2	9.029

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)